Mrv0541 02241219192D          

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M  END
> <DATABASE_ID>
CHEM034667

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CO)CCCC(=C)C1CCC2(O)C3=CCC4CC(O)CCC44CC34CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O3/c1-18(16-28)5-4-6-19(2)22-10-12-27(30)23-8-7-20-15-21(29)9-11-25(20)17-26(23,25)14-13-24(22,27)3/h8,18,20-22,28-30H,2,4-7,9-17H2,1,3H3

> <INCHI_KEY>
LHQZNTIWWWUEJH-UHFFFAOYSA-N

> <FORMULA>
C27H42O3

> <MOLECULAR_WEIGHT>
414.6206

> <EXACT_MASS>
414.31339521

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
50.26897329986179

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-(7-hydroxy-6-methylhept-1-en-2-yl)-16-methylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-10-ene-6,12-diol

> <ALOGPS_LOGP>
4.78

> <JCHEM_LOGP>
3.7948785803333305

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.361753154206152

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.418316512060752

> <JCHEM_PKA_STRONGEST_BASIC>
0.006980365357169949

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
121.69169999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-(7-hydroxy-6-methylhept-1-en-2-yl)-16-methylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-10-ene-6,12-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Setariol

> <CAS>
142942-85-6

$$$$